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ENAMINE-ZINC03382139

 MMsINC code: MMs01407609
Type: Neutral
Formula: C23H31ClN3O3S+
SMILES:   Clc1ccccc1CNC(=O)C[NH+]1CCN(S(=O)(=O)c2c(C)c(cc(C)c2C)C)CC1
InChI:   InChI=1/C23H30ClN3O3S/c1-16-13-17(2)19(4)23(18(16)3)31(29,30)27-11-9-26(10-12-27)15-22(28)25-14-20-7-5-6-8-21(20)24/h5-8,13H,9-12,14-15H2,1-4H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.038 g/mol  logS: -5.26432  SlogP: 2.04568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109108  Sterimol/B1: 2.45385  Sterimol/B2: 3.08074  Sterimol/B3: 6.72812
  Sterimol/B4: 8.06134  Sterimol/L: 19.2365 
 
 Surface and Volume Properties
  Accessible surface: 746.389  Positive charged surface: 458.174  Negative charged surface: 288.215  Volume: 443.875
  Hydrophobic surface: 638.025  Hydrophilic surface: 108.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01407610
ENAMINE-ZINC03382139